摘要
The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ·mol-1 (MP2/6-311G* 6-311G*).
The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ·mol-1 (MP2/6-311G* 6-311G*).
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1999年第1期78-81,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
二氟硅烯
环加成反应
甲醛
二氟硅杂
环氧甲烷
Difluorosilylene, Cycloaddition reaction, Ab initio calculation, Transitional states
